REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1a7p_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LSASVGETVT ITcRASGNIH NYLAWYQQKQ GKSPQLLVYY DATA SEQUENCE TTTLADGVPS RFSGSGSGTQ YSLKINSLQP DDFGSYYcQH FWSTSRTFGG DATA SEQUENCE GTKLEIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.349 176.300 0.082 0.000 2.045 1 D CA 0.000 54.048 54.000 0.079 0.000 0.868 1 D CB 0.000 40.851 40.800 0.085 0.000 0.688 2 I N 0.669 121.299 120.570 0.099 0.000 2.662 2 I HA 0.365 4.536 4.170 0.002 0.000 0.291 2 I C 0.572 176.715 176.117 0.043 0.000 1.046 2 I CA -0.763 60.544 61.300 0.011 0.000 1.361 2 I CB 1.372 39.239 38.000 -0.222 0.000 1.429 2 I HN 0.286 nan 8.210 nan 0.000 0.558 3 V N 4.844 124.772 119.914 0.022 0.000 2.919 3 V HA 0.644 4.766 4.120 0.002 0.000 0.316 3 V C -0.805 175.316 176.094 0.046 0.000 1.077 3 V CA -0.774 61.559 62.300 0.055 0.000 0.977 3 V CB 2.090 33.946 31.823 0.054 0.000 1.039 3 V HN 0.541 nan 8.190 nan 0.000 0.441 4 L N 2.343 123.609 121.223 0.072 0.000 2.346 4 L HA 0.712 5.053 4.340 0.002 0.000 0.276 4 L C -0.159 176.759 176.870 0.080 0.000 1.006 4 L CA -0.380 54.499 54.840 0.065 0.000 0.817 4 L CB 2.304 44.400 42.059 0.062 0.000 1.272 4 L HN 0.774 nan 8.230 nan 0.000 0.421 5 T N 1.748 116.348 114.554 0.077 0.000 2.807 5 T HA 0.434 4.785 4.350 0.002 0.000 0.279 5 T C -0.547 174.216 174.700 0.106 0.000 0.993 5 T CA -0.628 61.524 62.100 0.086 0.000 0.970 5 T CB 1.854 70.763 68.868 0.068 0.000 0.950 5 T HN 0.471 nan 8.240 nan 0.000 0.441 6 Q N 1.309 121.181 119.800 0.121 0.000 2.306 6 Q HA 0.745 5.086 4.340 0.002 0.000 0.265 6 Q C -0.880 175.195 176.000 0.127 0.000 1.022 6 Q CA -0.812 55.082 55.803 0.152 0.000 0.853 6 Q CB 2.077 30.924 28.738 0.182 0.000 1.327 6 Q HN 0.579 nan 8.270 nan 0.000 0.449 7 S N 1.977 117.755 115.700 0.131 0.000 2.540 7 S HA 0.577 5.048 4.470 0.002 0.000 0.275 7 S C -2.561 172.087 174.600 0.079 0.000 1.123 7 S CA -1.004 57.251 58.200 0.091 0.000 0.907 7 S CB 1.932 65.175 63.200 0.071 0.000 1.081 7 S HN 0.453 nan 8.310 nan 0.000 0.476 8 P HA 0.387 nan 4.420 nan 0.000 0.277 8 P C 0.292 177.631 177.300 0.064 0.000 1.271 8 P CA -0.458 62.673 63.100 0.053 0.000 0.795 8 P CB 0.679 32.403 31.700 0.039 0.000 1.101 9 A N 0.577 123.433 122.820 0.059 0.000 1.929 9 A HA 0.058 4.380 4.320 0.002 0.000 0.216 9 A C 0.999 178.619 177.584 0.060 0.000 1.176 9 A CA 1.462 53.535 52.037 0.061 0.000 0.628 9 A CB -0.869 18.165 19.000 0.056 0.000 0.816 9 A HN 0.703 nan 8.150 nan 0.000 0.444 10 S N -1.855 113.879 115.700 0.056 0.000 2.588 10 S HA 0.695 5.167 4.470 0.002 0.000 0.275 10 S C -1.190 173.444 174.600 0.056 0.000 1.130 10 S CA -0.675 57.562 58.200 0.061 0.000 0.855 10 S CB 1.768 65.003 63.200 0.058 0.000 1.116 10 S HN 1.098 nan 8.310 nan 0.000 0.472 11 L N 0.080 121.345 121.223 0.069 0.000 2.513 11 L HA 0.807 5.149 4.340 0.002 0.000 0.261 11 L C -1.264 175.662 176.870 0.094 0.000 0.945 11 L CA -0.132 54.746 54.840 0.064 0.000 0.848 11 L CB 1.927 44.012 42.059 0.043 0.000 1.334 11 L HN 0.775 nan 8.230 nan 0.000 0.407 12 S N 2.569 118.316 115.700 0.078 0.000 2.509 12 S HA 1.027 5.499 4.470 0.002 0.000 0.297 12 S C -0.568 174.098 174.600 0.111 0.000 1.118 12 S CA 0.082 58.336 58.200 0.089 0.000 1.074 12 S CB 1.540 64.765 63.200 0.041 0.000 1.038 12 S HN 1.151 nan 8.310 nan 0.000 0.498 13 A N 1.974 124.904 122.820 0.184 0.000 2.610 13 A HA 0.780 5.101 4.320 0.002 0.000 0.291 13 A C -0.817 176.913 177.584 0.243 0.000 1.086 13 A CA -0.722 51.427 52.037 0.187 0.000 0.677 13 A CB 1.146 20.245 19.000 0.165 0.000 1.278 13 A HN 0.605 nan 8.150 nan 0.000 0.414 14 S N -0.298 115.503 115.700 0.169 0.000 2.617 14 S HA 0.532 5.003 4.470 0.002 0.000 0.283 14 S C 0.133 174.858 174.600 0.207 0.000 1.189 14 S CA -0.554 57.737 58.200 0.152 0.000 1.036 14 S CB 1.499 64.739 63.200 0.067 0.000 1.014 14 S HN 0.781 nan 8.310 nan 0.000 0.522 15 V N 2.404 122.440 119.914 0.204 0.000 2.694 15 V HA 0.351 4.473 4.120 0.002 0.000 0.306 15 V C 1.508 177.643 176.094 0.068 0.000 1.054 15 V CA 1.735 64.138 62.300 0.171 0.000 1.161 15 V CB 0.039 31.948 31.823 0.144 0.000 0.916 15 V HN 1.287 nan 8.190 nan 0.000 0.490 16 G N 3.494 112.307 108.800 0.021 0.000 2.258 16 G HA2 -0.198 3.764 3.960 0.002 0.000 0.233 16 G HA3 -0.198 3.764 3.960 0.002 0.000 0.233 16 G C 0.141 175.021 174.900 -0.033 0.000 1.006 16 G CA 0.200 45.292 45.100 -0.013 0.000 0.620 16 G HN 0.666 nan 8.290 nan 0.000 0.511 17 E N 0.636 120.822 120.200 -0.023 0.000 2.369 17 E HA 0.507 4.858 4.350 0.002 0.000 0.255 17 E C -0.294 176.247 176.600 -0.097 0.000 1.172 17 E CA 0.315 56.689 56.400 -0.044 0.000 0.932 17 E CB 0.546 30.235 29.700 -0.018 0.000 1.040 17 E HN 0.143 nan 8.360 nan 0.000 0.454 18 T N 1.136 115.629 114.554 -0.102 0.000 2.779 18 T HA 0.435 4.787 4.350 0.002 0.000 0.280 18 T C -0.452 174.167 174.700 -0.135 0.000 0.987 18 T CA -0.738 61.279 62.100 -0.138 0.000 0.966 18 T CB 0.904 69.702 68.868 -0.118 0.000 0.933 18 T HN 0.356 nan 8.240 nan 0.000 0.442 19 V N 0.913 120.718 119.914 -0.182 0.000 3.102 19 V HA 0.956 5.078 4.120 0.002 0.000 0.312 19 V C -0.629 175.350 176.094 -0.192 0.000 1.135 19 V CA -0.786 61.415 62.300 -0.164 0.000 1.022 19 V CB 2.276 33.997 31.823 -0.171 0.000 1.056 19 V HN 0.780 nan 8.190 nan 0.000 0.436 20 T N 4.739 119.199 114.554 -0.156 0.000 2.886 20 T HA 0.672 5.024 4.350 0.002 0.000 0.292 20 T C -0.930 173.687 174.700 -0.138 0.000 1.012 20 T CA -0.249 61.755 62.100 -0.159 0.000 0.982 20 T CB 1.567 70.373 68.868 -0.104 0.000 1.018 20 T HN 0.904 nan 8.240 nan 0.000 0.451 21 I N 2.288 122.751 120.570 -0.178 0.000 2.608 21 I HA 0.620 4.792 4.170 0.002 0.000 0.295 21 I C -0.799 175.348 176.117 0.050 0.000 1.049 21 I CA -0.414 60.835 61.300 -0.086 0.000 1.063 21 I CB 2.124 40.023 38.000 -0.169 0.000 1.248 21 I HN 0.610 nan 8.210 nan 0.000 0.424 22 T N 5.963 120.629 114.554 0.187 0.000 2.912 22 T HA 0.451 4.803 4.350 0.002 0.000 0.288 22 T C -1.010 173.916 174.700 0.376 0.000 1.030 22 T CA -0.425 61.843 62.100 0.280 0.000 1.020 22 T CB 1.481 70.436 68.868 0.146 0.000 1.056 22 T HN 0.706 nan 8.240 nan 0.000 0.480 23 c N 2.300 121.123 118.600 0.373 0.000 2.446 23 c HA 0.859 5.431 4.570 0.002 0.000 0.329 23 c C -0.006 174.208 174.090 0.206 0.000 1.166 23 c CA -0.370 56.092 56.329 0.221 0.000 1.341 23 c CB -0.521 41.996 42.510 0.012 0.000 1.970 23 c HN 1.177 nan 8.230 nan 0.000 0.452 24 R N 3.407 123.990 120.500 0.137 0.000 2.494 24 R HA 0.919 5.260 4.340 0.002 0.000 0.305 24 R C -0.110 176.239 176.300 0.082 0.000 0.959 24 R CA 0.230 56.397 56.100 0.111 0.000 0.864 24 R CB 1.172 31.515 30.300 0.071 0.000 1.159 24 R HN 1.867 nan 8.270 nan 0.000 0.446 25 A N 0.943 123.808 122.820 0.076 0.000 2.303 25 A HA 0.531 4.852 4.320 0.002 0.000 0.317 25 A C 1.286 178.864 177.584 -0.012 0.000 1.149 25 A CA 0.143 52.188 52.037 0.014 0.000 0.822 25 A CB 1.014 20.009 19.000 -0.008 0.000 1.131 25 A HN 1.618 nan 8.150 nan 0.000 0.493 26 S N 1.012 116.696 115.700 -0.027 0.000 2.562 26 S HA 0.388 4.860 4.470 0.002 0.000 0.221 26 S C 0.772 175.349 174.600 -0.039 0.000 0.975 26 S CA 0.531 58.719 58.200 -0.019 0.000 0.918 26 S CB -0.265 62.933 63.200 -0.004 0.000 0.772 26 S HN 1.685 nan 8.310 nan 0.000 0.531 27 G N 0.606 109.362 108.800 -0.073 0.000 2.684 27 G HA2 0.441 4.403 3.960 0.002 0.000 0.290 27 G HA3 0.441 4.403 3.960 0.002 0.000 0.290 27 G C -1.736 173.053 174.900 -0.186 0.000 1.425 27 G CA -0.945 44.095 45.100 -0.100 0.000 0.822 27 G HN 0.096 nan 8.290 nan 0.000 0.482 28 N N 0.055 118.587 118.700 -0.281 0.000 2.475 28 N HA 0.132 4.873 4.740 0.002 0.000 0.267 28 N C 1.250 176.283 175.510 -0.795 0.000 1.169 28 N CA -0.374 52.363 53.050 -0.522 0.000 0.947 28 N CB 0.846 38.935 38.487 -0.663 0.000 1.061 28 N HN 0.525 nan 8.380 nan 0.000 0.466 29 I N 0.000 120.222 120.570 -0.580 0.000 4.018 29 I HA 0.280 4.451 4.170 0.002 0.000 0.337 29 I C -0.433 175.615 176.117 -0.116 0.000 1.327 29 I CA -0.296 60.794 61.300 -0.350 0.000 1.100 29 I CB -0.468 37.463 38.000 -0.114 0.000 1.025 29 I HN 0.456 nan 8.210 nan 0.000 0.396 30 H N 1.963 120.927 119.070 -0.177 0.000 2.604 30 H HA -0.211 4.346 4.556 0.002 0.000 0.321 30 H C 0.527 175.836 175.328 -0.031 0.000 1.132 30 H CA 0.784 56.787 56.048 -0.075 0.000 1.129 30 H CB -2.322 27.363 29.762 -0.128 0.000 1.526 30 H HN 0.733 nan 8.280 nan 0.000 0.415 31 N N -3.409 115.303 118.700 0.020 0.000 2.900 31 N HA -0.254 4.487 4.740 0.002 0.000 0.240 31 N C -0.793 174.412 175.510 -0.509 0.000 0.953 31 N CA 1.135 54.002 53.050 -0.306 0.000 0.950 31 N CB -0.878 37.194 38.487 -0.691 0.000 1.102 31 N HN 0.561 nan 8.380 nan 0.000 0.593 32 Y N 0.908 121.238 120.300 0.049 0.000 2.570 32 Y HA 0.445 4.996 4.550 0.003 0.000 0.336 32 Y C 0.107 176.100 175.900 0.155 0.000 1.284 32 Y CA -0.139 58.122 58.100 0.268 0.000 1.761 32 Y CB 0.190 38.955 38.460 0.509 0.000 1.724 32 Y HN 0.146 nan 8.280 nan 0.000 0.455 33 L N 1.766 123.018 121.223 0.048 0.000 2.436 33 L HA 0.927 5.268 4.340 0.002 0.000 0.268 33 L C -0.983 175.872 176.870 -0.026 0.000 0.974 33 L CA -0.529 54.249 54.840 -0.103 0.000 0.826 33 L CB 1.499 43.169 42.059 -0.648 0.000 1.291 33 L HN 0.308 nan 8.230 nan 0.000 0.406 34 A N 3.411 126.249 122.820 0.030 0.000 2.354 34 A HA 0.856 5.177 4.320 0.002 0.000 0.321 34 A C -2.054 175.406 177.584 -0.208 0.000 1.125 34 A CA -0.453 51.593 52.037 0.015 0.000 0.799 34 A CB 0.893 20.012 19.000 0.199 0.000 1.293 34 A HN 0.726 nan 8.150 nan 0.000 0.452 35 W N -0.137 121.084 121.300 -0.132 0.000 2.785 35 W HA 0.668 5.330 4.660 0.003 0.000 0.333 35 W C -1.323 175.030 176.519 -0.277 0.000 1.062 35 W CA 0.057 57.390 57.345 -0.020 0.000 1.233 35 W CB 1.625 31.132 29.460 0.079 0.000 1.413 35 W HN 0.608 nan 8.180 nan 0.000 0.489 36 Y N 1.007 121.616 120.300 0.515 0.000 2.499 36 Y HA 0.408 4.959 4.550 0.002 0.000 0.347 36 Y C -0.106 175.937 175.900 0.237 0.000 0.987 36 Y CA -1.424 56.880 58.100 0.340 0.000 1.044 36 Y CB 2.144 40.803 38.460 0.331 0.000 1.245 36 Y HN 0.301 nan 8.280 nan 0.000 0.461 37 Q N 2.503 122.408 119.800 0.176 0.000 2.312 37 Q HA 0.422 4.763 4.340 0.002 0.000 0.263 37 Q C -1.571 174.411 176.000 -0.029 0.000 0.995 37 Q CA -0.858 54.806 55.803 -0.232 0.000 0.853 37 Q CB 2.123 30.663 28.738 -0.331 0.000 1.300 37 Q HN 0.826 nan 8.270 nan 0.000 0.448 38 Q N 3.201 122.963 119.800 -0.062 0.000 2.304 38 Q HA 0.391 4.733 4.340 0.002 0.000 0.270 38 Q C -1.568 174.437 176.000 0.009 0.000 1.035 38 Q CA -0.524 55.304 55.803 0.043 0.000 0.781 38 Q CB 1.710 30.546 28.738 0.164 0.000 1.261 38 Q HN 0.542 nan 8.270 nan 0.000 0.444 39 K N 1.736 122.147 120.400 0.019 0.000 2.123 39 K HA 0.259 4.580 4.320 0.002 0.000 0.248 39 K C -0.703 175.918 176.600 0.035 0.000 0.969 39 K CA -0.899 55.407 56.287 0.032 0.000 0.882 39 K CB 1.103 33.627 32.500 0.039 0.000 1.080 39 K HN 0.432 nan 8.250 nan 0.000 0.441 40 Q N 0.653 120.477 119.800 0.041 0.000 2.320 40 Q HA 0.017 4.358 4.340 0.002 0.000 0.311 40 Q C 0.640 176.654 176.000 0.023 0.000 1.083 40 Q CA 1.930 57.753 55.803 0.033 0.000 1.001 40 Q CB -0.220 28.538 28.738 0.034 0.000 1.074 40 Q HN 0.797 nan 8.270 nan 0.000 0.379 41 G N 2.958 111.767 108.800 0.015 0.000 2.168 41 G HA2 -0.249 3.712 3.960 0.002 0.000 0.257 41 G HA3 -0.249 3.712 3.960 0.002 0.000 0.257 41 G C -0.219 174.684 174.900 0.004 0.000 0.997 41 G CA 0.506 45.610 45.100 0.006 0.000 0.708 41 G HN 0.469 nan 8.290 nan 0.000 0.520 42 K N -0.008 120.396 120.400 0.006 0.000 2.400 42 K HA 0.689 5.011 4.320 0.002 0.000 0.246 42 K C 0.489 177.084 176.600 -0.007 0.000 0.995 42 K CA -0.042 56.247 56.287 0.004 0.000 0.840 42 K CB 1.753 34.262 32.500 0.014 0.000 1.293 42 K HN 0.497 nan 8.250 nan 0.000 0.445 43 S N 0.543 116.236 115.700 -0.011 0.000 2.632 43 S HA 0.494 4.965 4.470 0.002 0.000 0.271 43 S C -2.435 172.162 174.600 -0.006 0.000 1.260 43 S CA -1.052 57.129 58.200 -0.031 0.000 1.010 43 S CB 0.606 63.785 63.200 -0.035 0.000 0.965 43 S HN 0.212 nan 8.310 nan 0.000 0.534 44 P HA 0.173 nan 4.420 nan 0.000 0.269 44 P C -0.936 176.439 177.300 0.125 0.000 1.209 44 P CA -0.208 62.914 63.100 0.038 0.000 0.776 44 P CB 0.295 31.937 31.700 -0.097 0.000 0.876 45 Q N 1.819 121.743 119.800 0.208 0.000 2.330 45 Q HA 0.360 4.702 4.340 0.002 0.000 0.269 45 Q C -1.078 175.100 176.000 0.296 0.000 1.022 45 Q CA -1.139 54.783 55.803 0.199 0.000 0.796 45 Q CB 1.493 30.283 28.738 0.086 0.000 1.271 45 Q HN 0.330 nan 8.270 nan 0.000 0.450 46 L N 4.514 125.905 121.223 0.279 0.000 2.455 46 L HA 0.051 4.392 4.340 0.002 0.000 0.272 46 L C -0.226 176.636 176.870 -0.013 0.000 1.174 46 L CA 0.837 55.709 54.840 0.054 0.000 0.869 46 L CB 0.365 42.464 42.059 0.066 0.000 1.130 46 L HN 0.857 nan 8.230 nan 0.000 0.474 47 L N 4.769 125.947 121.223 -0.073 0.000 2.515 47 L HA 0.341 4.682 4.340 0.002 0.000 0.202 47 L C -0.259 176.615 176.870 0.007 0.000 1.056 47 L CA -0.040 54.750 54.840 -0.084 0.000 0.847 47 L CB 0.214 42.163 42.059 -0.184 0.000 1.131 47 L HN 0.399 nan 8.230 nan 0.000 0.484 48 V N -0.608 119.354 119.914 0.081 0.000 2.888 48 V HA 0.424 4.545 4.120 0.002 0.000 0.309 48 V C -1.487 174.723 176.094 0.194 0.000 1.114 48 V CA -0.780 61.599 62.300 0.131 0.000 0.940 48 V CB 2.033 33.973 31.823 0.195 0.000 1.021 48 V HN 0.211 nan 8.190 nan 0.000 0.426 49 Y N 1.351 121.680 120.300 0.049 0.000 2.609 49 Y HA 0.724 5.276 4.550 0.002 0.000 0.342 49 Y C -0.338 175.628 175.900 0.109 0.000 1.058 49 Y CA -2.463 55.655 58.100 0.030 0.000 1.055 49 Y CB 0.663 39.098 38.460 -0.042 0.000 1.292 49 Y HN 0.600 nan 8.280 nan 0.000 0.476 50 Y N 2.049 122.367 120.300 0.031 0.000 3.108 50 Y HA -0.327 4.224 4.550 0.002 0.000 0.208 50 Y C 0.994 176.869 175.900 -0.041 0.000 1.245 50 Y CA 1.732 59.811 58.100 -0.036 0.000 1.171 50 Y CB -1.667 36.755 38.460 -0.063 0.000 1.331 50 Y HN 1.076 nan 8.280 nan 0.000 0.534 51 T N -2.894 111.586 114.554 -0.124 0.000 12.209 51 T HA -0.382 3.969 4.350 0.002 0.000 0.417 51 T C 0.995 175.734 174.700 0.064 0.000 1.458 51 T CA 3.118 65.215 62.100 -0.007 0.000 2.409 51 T CB -1.414 67.413 68.868 -0.068 0.000 2.842 51 T HN 1.101 nan 8.240 nan 0.000 0.841 52 T N -1.393 113.151 114.554 -0.017 0.000 3.004 52 T HA 0.339 4.690 4.350 0.002 0.000 0.266 52 T C 0.461 175.113 174.700 -0.081 0.000 0.986 52 T CA 0.509 62.600 62.100 -0.015 0.000 0.902 52 T CB 0.481 69.343 68.868 -0.009 0.000 1.118 52 T HN 0.448 nan 8.240 nan 0.000 0.522 53 T N 3.782 118.210 114.554 -0.209 0.000 2.749 53 T HA 0.539 4.890 4.350 0.002 0.000 0.295 53 T C 0.102 174.607 174.700 -0.326 0.000 0.936 53 T CA -0.511 61.377 62.100 -0.353 0.000 1.060 53 T CB 0.726 69.154 68.868 -0.733 0.000 0.904 53 T HN 0.285 nan 8.240 nan 0.000 0.500 54 L N 2.677 123.823 121.223 -0.128 0.000 2.397 54 L HA 0.477 4.818 4.340 0.002 0.000 0.271 54 L C 1.078 177.990 176.870 0.070 0.000 1.148 54 L CA -0.805 54.024 54.840 -0.019 0.000 0.825 54 L CB 0.323 42.392 42.059 0.018 0.000 1.117 54 L HN 0.681 nan 8.230 nan 0.000 0.456 55 A N 1.620 124.523 122.820 0.139 0.000 2.313 55 A HA 0.417 4.738 4.320 0.002 0.000 0.261 55 A C 0.234 177.879 177.584 0.102 0.000 1.090 55 A CA 0.126 52.283 52.037 0.201 0.000 0.807 55 A CB 0.014 19.099 19.000 0.143 0.000 1.055 55 A HN 0.838 nan 8.150 nan 0.000 0.492 56 D N -0.802 119.653 120.400 0.092 0.000 2.493 56 D HA 0.466 5.108 4.640 0.002 0.000 0.240 56 D C 1.430 177.756 176.300 0.043 0.000 1.142 56 D CA 0.690 54.726 54.000 0.060 0.000 0.872 56 D CB -0.052 40.779 40.800 0.050 0.000 1.173 56 D HN 2.210 nan 8.370 nan 0.000 0.467 57 G N 0.204 109.028 108.800 0.040 0.000 2.205 57 G HA2 -0.179 3.783 3.960 0.002 0.000 0.261 57 G HA3 -0.179 3.783 3.960 0.002 0.000 0.261 57 G C 0.699 175.621 174.900 0.035 0.000 0.980 57 G CA 0.363 45.484 45.100 0.036 0.000 0.632 57 G HN 1.428 nan 8.290 nan 0.000 0.533 58 V N 3.839 123.768 119.914 0.025 0.000 2.572 58 V HA 0.380 4.502 4.120 0.002 0.000 0.291 58 V C -0.696 175.453 176.094 0.092 0.000 1.039 58 V CA -0.882 61.421 62.300 0.004 0.000 1.055 58 V CB 0.967 32.751 31.823 -0.066 0.000 0.969 58 V HN 0.318 nan 8.190 nan 0.000 0.482 59 P HA 0.087 nan 4.420 nan 0.000 0.270 59 P C 0.715 178.155 177.300 0.233 0.000 1.223 59 P CA -0.166 63.053 63.100 0.198 0.000 0.785 59 P CB 0.626 32.460 31.700 0.223 0.000 0.923 60 S N 1.298 117.071 115.700 0.122 0.000 2.555 60 S HA -0.114 4.357 4.470 0.002 0.000 0.230 60 S C 1.497 176.117 174.600 0.033 0.000 0.978 60 S CA 0.061 58.307 58.200 0.076 0.000 0.934 60 S CB -0.713 62.509 63.200 0.035 0.000 0.766 60 S HN 0.599 nan 8.310 nan 0.000 0.533 61 R N -0.155 120.343 120.500 -0.003 0.000 2.280 61 R HA 0.145 4.486 4.340 0.002 0.000 0.207 61 R C -0.505 175.613 176.300 -0.303 0.000 1.043 61 R CA 0.302 56.295 56.100 -0.179 0.000 1.006 61 R CB -0.498 29.639 30.300 -0.272 0.000 0.885 61 R HN 0.406 nan 8.270 nan 0.000 0.467 62 F N 1.881 121.784 119.950 -0.078 0.000 2.404 62 F HA 0.326 4.854 4.527 0.002 0.000 0.339 62 F C 0.261 175.995 175.800 -0.110 0.000 1.105 62 F CA -0.371 57.562 58.000 -0.111 0.000 1.087 62 F CB 1.788 40.741 39.000 -0.079 0.000 1.143 62 F HN 0.057 nan 8.300 nan 0.000 0.491 63 S N 1.067 116.776 115.700 0.016 0.000 2.536 63 S HA 0.847 5.318 4.470 0.002 0.000 0.271 63 S C -0.711 173.850 174.600 -0.064 0.000 1.134 63 S CA -0.955 57.237 58.200 -0.013 0.000 0.897 63 S CB 1.516 64.696 63.200 -0.033 0.000 1.094 63 S HN 0.922 nan 8.310 nan 0.000 0.473 64 G N 0.761 109.548 108.800 -0.022 0.000 2.448 64 G HA2 0.747 4.708 3.960 0.002 0.000 0.324 64 G HA3 0.747 4.708 3.960 0.002 0.000 0.324 64 G C -0.571 174.369 174.900 0.066 0.000 1.203 64 G CA -0.627 44.483 45.100 0.017 0.000 0.954 64 G HN 1.423 nan 8.290 nan 0.000 0.480 65 S N -0.720 115.047 115.700 0.110 0.000 2.685 65 S HA 0.980 5.452 4.470 0.002 0.000 0.282 65 S C -0.088 174.579 174.600 0.111 0.000 1.159 65 S CA -0.219 58.026 58.200 0.075 0.000 0.833 65 S CB 1.862 65.067 63.200 0.008 0.000 1.151 65 S HN 2.445 nan 8.310 nan 0.000 0.485 66 G N -0.172 108.613 108.800 -0.025 0.000 2.351 66 G HA2 0.499 4.460 3.960 0.002 0.000 0.353 66 G HA3 0.499 4.460 3.960 0.002 0.000 0.353 66 G C -0.848 173.832 174.900 -0.366 0.000 1.358 66 G CA -0.044 44.888 45.100 -0.280 0.000 0.995 66 G HN 2.206 nan 8.290 nan 0.000 0.611 67 S N -1.664 113.613 115.700 -0.704 0.000 2.627 67 S HA 0.902 5.374 4.470 0.002 0.000 0.268 67 S C 1.058 175.362 174.600 -0.493 0.000 1.130 67 S CA 0.631 58.584 58.200 -0.412 0.000 0.819 67 S CB 1.113 64.195 63.200 -0.196 0.000 1.100 67 S HN 2.973 nan 8.310 nan 0.000 0.465 68 G N 1.612 110.268 108.800 -0.239 0.000 2.646 68 G HA2 -0.361 3.600 3.960 0.002 0.000 0.324 68 G HA3 -0.361 3.600 3.960 0.002 0.000 0.324 68 G C 0.859 175.663 174.900 -0.159 0.000 1.195 68 G CA 1.932 46.893 45.100 -0.232 0.000 0.976 68 G HN 2.329 nan 8.290 nan 0.000 0.546 69 T N -2.563 111.888 114.554 -0.172 0.000 3.084 69 T HA 0.566 4.918 4.350 0.002 0.000 0.270 69 T C 0.440 175.114 174.700 -0.044 0.000 1.008 69 T CA 1.241 63.322 62.100 -0.031 0.000 0.900 69 T CB 0.911 69.743 68.868 -0.060 0.000 1.084 69 T HN 0.706 nan 8.240 nan 0.000 0.538 70 Q N 0.699 120.297 119.800 -0.336 0.000 2.310 70 Q HA 0.602 4.943 4.340 0.002 0.000 0.270 70 Q C -2.105 173.551 176.000 -0.573 0.000 1.025 70 Q CA -0.818 54.829 55.803 -0.259 0.000 0.772 70 Q CB 1.059 29.685 28.738 -0.187 0.000 1.253 70 Q HN 0.516 nan 8.270 nan 0.000 0.450 71 Y N 0.550 120.893 120.300 0.071 0.000 2.512 71 Y HA 0.740 5.291 4.550 0.002 0.000 0.348 71 Y C -0.189 175.884 175.900 0.287 0.000 0.990 71 Y CA -0.783 57.411 58.100 0.157 0.000 1.033 71 Y CB 2.885 41.430 38.460 0.140 0.000 1.259 71 Y HN 0.516 nan 8.280 nan 0.000 0.461 72 S N 1.992 117.941 115.700 0.416 0.000 2.548 72 S HA 0.716 5.187 4.470 0.002 0.000 0.286 72 S C -1.992 172.627 174.600 0.032 0.000 1.098 72 S CA -0.573 57.777 58.200 0.249 0.000 0.930 72 S CB 1.387 64.628 63.200 0.068 0.000 1.070 72 S HN 0.527 nan 8.310 nan 0.000 0.480 73 L N 3.664 124.671 121.223 -0.359 0.000 2.376 73 L HA 0.649 4.990 4.340 0.002 0.000 0.275 73 L C -0.754 175.852 176.870 -0.440 0.000 0.987 73 L CA -0.179 54.225 54.840 -0.726 0.000 0.828 73 L CB 1.289 42.373 42.059 -1.625 0.000 1.249 73 L HN 0.563 nan 8.230 nan 0.000 0.409 74 K N 5.782 125.996 120.400 -0.310 0.000 2.270 74 K HA 0.656 4.977 4.320 0.002 0.000 0.255 74 K C -1.538 174.875 176.600 -0.312 0.000 0.936 74 K CA -0.637 55.490 56.287 -0.265 0.000 0.809 74 K CB 1.321 33.712 32.500 -0.181 0.000 1.131 74 K HN 0.708 nan 8.250 nan 0.000 0.427 75 I N 3.581 123.927 120.570 -0.373 0.000 2.439 75 I HA 0.224 4.395 4.170 0.002 0.000 0.285 75 I C -0.444 175.438 176.117 -0.390 0.000 1.021 75 I CA -0.995 59.992 61.300 -0.522 0.000 1.091 75 I CB 1.616 39.204 38.000 -0.686 0.000 1.242 75 I HN 0.443 nan 8.210 nan 0.000 0.439 76 N N 4.540 123.026 118.700 -0.356 0.000 2.488 76 N HA 0.113 4.854 4.740 0.002 0.000 0.274 76 N C -0.060 175.311 175.510 -0.232 0.000 1.111 76 N CA 0.080 52.984 53.050 -0.243 0.000 0.974 76 N CB 1.391 39.766 38.487 -0.187 0.000 1.089 76 N HN 0.636 nan 8.380 nan 0.000 0.465 77 S N 0.740 116.337 115.700 -0.172 0.000 3.386 77 S HA -0.192 4.279 4.470 0.002 0.000 0.403 77 S C 0.498 174.997 174.600 -0.169 0.000 0.893 77 S CA 0.011 58.129 58.200 -0.137 0.000 1.336 77 S CB -1.401 61.737 63.200 -0.103 0.000 0.925 77 S HN 0.451 nan 8.310 nan 0.000 0.589 78 L N 1.780 122.882 121.223 -0.202 0.000 2.559 78 L HA -0.013 4.328 4.340 0.002 0.000 0.282 78 L C 1.095 177.890 176.870 -0.126 0.000 1.232 78 L CA 0.565 55.246 54.840 -0.264 0.000 0.885 78 L CB 0.213 42.059 42.059 -0.355 0.000 1.131 78 L HN 0.489 nan 8.230 nan 0.000 0.498 79 Q N 4.650 124.378 119.800 -0.120 0.000 2.248 79 Q HA 0.290 4.632 4.340 0.002 0.000 0.263 79 Q C -1.553 174.516 176.000 0.115 0.000 1.007 79 Q CA -2.002 53.811 55.803 0.017 0.000 0.877 79 Q CB 1.364 30.112 28.738 0.017 0.000 1.315 79 Q HN 0.302 nan 8.270 nan 0.000 0.454 80 P HA -0.211 nan 4.420 nan 0.000 0.216 80 P C 0.351 177.861 177.300 0.349 0.000 1.150 80 P CA 1.535 64.853 63.100 0.363 0.000 0.843 80 P CB 0.208 32.025 31.700 0.194 0.000 0.787 81 D N -0.394 120.128 120.400 0.204 0.000 2.310 81 D HA -0.139 4.502 4.640 0.002 0.000 0.212 81 D C 0.992 177.402 176.300 0.183 0.000 0.965 81 D CA 0.735 54.838 54.000 0.172 0.000 0.879 81 D CB -0.739 40.139 40.800 0.130 0.000 0.921 81 D HN 0.193 nan 8.370 nan 0.000 0.510 82 D N -0.182 120.294 120.400 0.127 0.000 2.347 82 D HA 0.030 4.671 4.640 0.002 0.000 0.213 82 D C 0.377 176.719 176.300 0.071 0.000 0.985 82 D CA 0.000 54.057 54.000 0.095 0.000 0.879 82 D CB -0.127 40.587 40.800 -0.143 0.000 0.919 82 D HN 0.186 nan 8.370 nan 0.000 0.526 83 F N 0.702 120.758 119.950 0.178 0.000 2.450 83 F HA 0.452 4.980 4.527 0.002 0.000 0.339 83 F C 1.652 177.537 175.800 0.141 0.000 1.146 83 F CA 0.600 58.702 58.000 0.168 0.000 1.267 83 F CB 0.987 40.049 39.000 0.102 0.000 1.178 83 F HN -0.007 nan 8.300 nan 0.000 0.585 84 G N 0.425 109.423 108.800 0.329 0.000 2.320 84 G HA2 0.223 4.184 3.960 0.002 0.000 0.274 84 G HA3 0.223 4.184 3.960 0.002 0.000 0.274 84 G C -1.593 173.355 174.900 0.080 0.000 1.324 84 G CA -0.996 44.185 45.100 0.135 0.000 0.957 84 G HN 0.621 nan 8.290 nan 0.000 0.481 85 S N -0.694 114.965 115.700 -0.068 0.000 2.549 85 S HA 0.798 5.269 4.470 0.002 0.000 0.297 85 S C -1.461 172.916 174.600 -0.371 0.000 1.115 85 S CA -0.269 57.863 58.200 -0.114 0.000 1.059 85 S CB 1.237 64.375 63.200 -0.103 0.000 1.046 85 S HN 0.481 nan 8.310 nan 0.000 0.506 86 Y N 1.051 121.240 120.300 -0.184 0.000 2.409 86 Y HA 0.556 5.107 4.550 0.002 0.000 0.343 86 Y C -0.883 174.943 175.900 -0.124 0.000 0.973 86 Y CA -0.736 57.371 58.100 0.011 0.000 1.064 86 Y CB 1.191 39.733 38.460 0.137 0.000 1.207 86 Y HN 0.568 nan 8.280 nan 0.000 0.452 87 Y N 1.388 122.015 120.300 0.544 0.000 2.462 87 Y HA 0.598 5.149 4.550 0.002 0.000 0.346 87 Y C -0.056 176.091 175.900 0.412 0.000 0.976 87 Y CA -1.447 56.927 58.100 0.456 0.000 1.044 87 Y CB 1.498 40.201 38.460 0.406 0.000 1.230 87 Y HN 0.733 nan 8.280 nan 0.000 0.455 88 c N 1.154 119.874 118.600 0.201 0.000 2.399 88 c HA 0.878 5.449 4.570 0.002 0.000 0.348 88 c C -0.639 173.414 174.090 -0.062 0.000 1.183 88 c CA -0.742 55.373 56.329 -0.357 0.000 2.023 88 c CB 1.323 43.215 42.510 -1.031 0.000 2.361 88 c HN 0.916 nan 8.230 nan 0.000 0.521 89 Q N 0.769 120.458 119.800 -0.184 0.000 2.340 89 Q HA 0.483 4.825 4.340 0.002 0.000 0.276 89 Q C -1.397 174.441 176.000 -0.270 0.000 1.048 89 Q CA -0.236 55.344 55.803 -0.372 0.000 0.832 89 Q CB 1.990 30.364 28.738 -0.608 0.000 1.373 89 Q HN 1.080 nan 8.270 nan 0.000 0.409 90 H N 0.448 119.305 119.070 -0.355 0.000 2.595 90 H HA 0.584 5.141 4.556 0.002 0.000 0.346 90 H C -1.163 173.996 175.328 -0.281 0.000 1.181 90 H CA -0.617 55.347 56.048 -0.139 0.000 1.242 90 H CB 0.878 30.594 29.762 -0.077 0.000 1.652 90 H HN 0.519 nan 8.280 nan 0.000 0.548 91 F N 0.406 120.445 119.950 0.148 0.000 2.835 91 F HA 0.151 4.680 4.527 0.003 0.000 0.342 91 F C -0.488 175.354 175.800 0.070 0.000 1.202 91 F CA -0.869 57.140 58.000 0.014 0.000 1.240 91 F CB 0.340 39.365 39.000 0.042 0.000 1.005 91 F HN 0.553 nan 8.300 nan 0.000 0.507 92 W N 1.944 123.472 121.300 0.381 0.000 2.345 92 W HA 0.405 5.065 4.660 0.001 0.000 0.308 92 W C 0.847 177.431 176.519 0.109 0.000 1.273 92 W CA 0.741 58.185 57.345 0.165 0.000 1.243 92 W CB 1.037 30.615 29.460 0.197 0.000 1.260 92 W HN 0.278 nan 8.180 nan 0.000 0.509 93 S N 3.138 118.280 115.700 -0.930 0.000 3.820 93 S HA -0.303 4.168 4.470 0.002 0.000 0.628 93 S C 0.640 175.040 174.600 -0.333 0.000 2.302 93 S CA 1.496 59.249 58.200 -0.745 0.000 3.868 93 S CB -1.447 61.304 63.200 -0.749 0.000 0.241 93 S HN 0.691 nan 8.310 nan 0.000 0.946 94 T N 1.579 116.003 114.554 -0.215 0.000 3.260 94 T HA 0.591 4.942 4.350 0.002 0.000 0.254 94 T C -0.285 174.355 174.700 -0.101 0.000 0.951 94 T CA 0.793 62.810 62.100 -0.138 0.000 0.918 94 T CB -1.048 67.748 68.868 -0.121 0.000 1.098 94 T HN 1.056 nan 8.240 nan 0.000 0.563 95 S N 0.283 115.920 115.700 -0.106 0.000 2.618 95 S HA 0.679 5.150 4.470 0.002 0.000 0.277 95 S C -0.748 173.621 174.600 -0.384 0.000 1.138 95 S CA -1.055 57.062 58.200 -0.139 0.000 0.844 95 S CB 1.745 64.935 63.200 -0.017 0.000 1.127 95 S HN 0.146 nan 8.310 nan 0.000 0.474 96 R N 1.619 121.821 120.500 -0.496 0.000 2.648 96 R HA 0.212 4.553 4.340 0.002 0.000 0.341 96 R C 0.027 175.871 176.300 -0.761 0.000 1.154 96 R CA -0.087 55.512 56.100 -0.836 0.000 1.228 96 R CB 0.343 30.219 30.300 -0.706 0.000 1.311 96 R HN 0.932 nan 8.270 nan 0.000 0.659 97 T N -1.355 112.859 114.554 -0.567 0.000 2.903 97 T HA 0.334 4.685 4.350 0.002 0.000 0.314 97 T C 0.119 174.631 174.700 -0.313 0.000 1.078 97 T CA 0.245 62.212 62.100 -0.222 0.000 1.114 97 T CB 0.428 69.315 68.868 0.032 0.000 0.987 97 T HN 0.054 nan 8.240 nan 0.000 0.548 98 F N 0.702 120.598 119.950 -0.091 0.000 2.507 98 F HA 0.635 5.163 4.527 0.002 0.000 0.327 98 F C 1.219 177.047 175.800 0.046 0.000 1.068 98 F CA -0.600 57.377 58.000 -0.039 0.000 0.965 98 F CB 1.476 40.423 39.000 -0.089 0.000 1.192 98 F HN 0.968 nan 8.300 nan 0.000 0.476 99 G N 0.094 109.066 108.800 0.285 0.000 2.599 99 G HA2 0.375 4.336 3.960 0.002 0.000 0.264 99 G HA3 0.375 4.336 3.960 0.002 0.000 0.264 99 G C 0.972 176.063 174.900 0.317 0.000 1.200 99 G CA -0.264 44.973 45.100 0.228 0.000 0.896 99 G HN 0.939 nan 8.290 nan 0.000 0.536 100 G N -1.186 107.756 108.800 0.236 0.000 2.559 100 G HA2 0.452 4.413 3.960 0.002 0.000 0.216 100 G HA3 0.452 4.413 3.960 0.002 0.000 0.216 100 G C 1.028 176.092 174.900 0.274 0.000 1.126 100 G CA 0.979 46.217 45.100 0.231 0.000 0.778 100 G HN 1.987 nan 8.290 nan 0.000 0.543 101 G N -1.910 107.014 108.800 0.207 0.000 2.692 101 G HA2 0.128 4.089 3.960 0.002 0.000 0.686 101 G HA3 0.128 4.089 3.960 0.002 0.000 0.686 101 G C -0.560 174.313 174.900 -0.044 0.000 1.243 101 G CA -0.361 44.642 45.100 -0.161 0.000 0.782 101 G HN 0.636 nan 8.290 nan 0.000 0.625 102 T N 1.827 116.336 114.554 -0.075 0.000 2.840 102 T HA 0.539 4.891 4.350 0.002 0.000 0.287 102 T C 0.140 174.881 174.700 0.068 0.000 0.991 102 T CA -0.575 61.557 62.100 0.053 0.000 0.964 102 T CB 1.633 70.576 68.868 0.126 0.000 0.954 102 T HN 0.676 nan 8.240 nan 0.000 0.438 103 K N 3.600 124.044 120.400 0.074 0.000 2.183 103 K HA 0.507 4.828 4.320 0.002 0.000 0.274 103 K C -0.951 175.744 176.600 0.159 0.000 1.009 103 K CA -0.723 55.630 56.287 0.111 0.000 0.888 103 K CB 0.811 33.367 32.500 0.093 0.000 1.078 103 K HN 0.458 nan 8.250 nan 0.000 0.459 104 L N 5.683 127.051 121.223 0.241 0.000 2.298 104 L HA 0.358 4.699 4.340 0.002 0.000 0.284 104 L C -0.899 176.231 176.870 0.433 0.000 1.013 104 L CA -0.314 54.705 54.840 0.298 0.000 0.824 104 L CB 1.087 43.307 42.059 0.268 0.000 1.221 104 L HN 0.823 nan 8.230 nan 0.000 0.418 105 E N 4.721 125.134 120.200 0.354 0.000 2.266 105 E HA 0.337 4.689 4.350 0.002 0.000 0.268 105 E C -0.571 175.974 176.600 -0.091 0.000 0.879 105 E CA -0.954 55.535 56.400 0.148 0.000 0.762 105 E CB 2.897 32.618 29.700 0.035 0.000 1.199 105 E HN 0.556 nan 8.360 nan 0.000 0.422 106 I N 2.158 122.234 120.570 -0.822 0.000 2.845 106 I HA -0.062 4.110 4.170 0.002 0.000 0.296 106 I C 0.406 176.328 176.117 -0.325 0.000 1.216 106 I CA 0.641 61.338 61.300 -1.005 0.000 1.438 106 I CB 0.385 37.753 38.000 -1.053 0.000 1.342 106 I HN 0.579 nan 8.210 nan 0.000 0.577 107 K N 0.000 120.296 120.400 -0.174 0.000 2.780 107 K HA 0.000 4.321 4.320 0.002 0.000 0.191 107 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 107 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543